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Record Information
Version2.0
Created at2021-01-06 02:17:02 UTC
Updated at2021-07-15 17:25:57 UTC
NP-MRD IDNP0017613
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicroansamycin I
Provided ByNPAtlasNPAtlas Logo
DescriptionN-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Microansamycin I is found in Micromonospora sp. Based on a literature review very few articles have been published on N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidic acid.
Structure
Data?1624506474
Synonyms
ValueSource
N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidateGenerator
Chemical FormulaC18H23NO3
Average Mass301.3860 Da
Monoisotopic Mass301.16779 Da
IUPAC NameN-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}acetamide
Traditional NameN-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}acetamide
CAS Registry NumberNot Available
SMILES
CCC(=O)C(\C)=C\C=C\CCC1=CC(NC(C)=O)=CC(O)=C1
InChI Identifier
InChI=1S/C18H23NO3/c1-4-18(22)13(2)8-6-5-7-9-15-10-16(19-14(3)20)12-17(21)11-15/h5-6,8,10-12,21H,4,7,9H2,1-3H3,(H,19,20)/b6-5+,13-8+
InChI KeyHKBVCNIYXAXHCW-RJZLBLBSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Micromonospora sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.24ALOGPS
logP3.83ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.32ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.96 m³·mol⁻¹ChemAxon
Polarizability35.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA023917
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78435280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139591132
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References